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UK4
UK4
表記:2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid
組成式:C31 H30 F N5 O4
SMILES:C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5
InChi:InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1
定義日:2020-05-19
最終更新日:2020-09-04
公開日:2020-09-09
識別子（ID）:2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid
E6L
E6L
表記:4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide
組成式:C23 H26 Cl N7 O3
SMILES:COc1ccc(CNc2nc(ncc2C(=O)NCc3ncccn3)N4CCC[CH]4CO)cc1Cl
InChi:InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
別名:Avanafil
定義日:2019-10-31
最終更新日:2020-08-28
公開日:2020-09-02
識別子（ID）:4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2~{S})-2-(hydroxymethyl)pyrrolidin-1-yl]-~{N}-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
8QX
8QX
表記:6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
組成式:C23 H26 Br F N4 O2
SMILES:CC(C)N1CCC[CH](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
InChi:InChI=1S/C23H26BrFN4O2/c1-14(2)28-10-4-5-16(12-28)13-29-15(3)26-19-7-9-21(27-22(19)23(29)30)31-20-8-6-17(24)11-18(20)25/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
定義日:2017-08-28
最終更新日:2020-08-07
公開日:2020-08-12
識別子（ID）:6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
N14
N14
表記:5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
組成式:C23 H29 F N8
SMILES:C5CCn1c(c(cn1)c2c(cnc(n2)Nc3ccc(cn3)N4CCN(CC4)C)F)C(C5)C
InChi:InChI=1S/C23H29FN8/c1-16-5-3-4-8-32-22(16)18(14-27-32)21-19(24)15-26-23(29-21)28-20-7-6-17(13-25-20)31-11-9-30(2)10-12-31/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26,28,29)/t16-/m0/s1
定義日:2019-04-29
最終更新日:2020-07-24
公開日:2020-07-29
識別子（ID）:5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
Q62
Q62
表記:~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide
組成式:C23 H25 N3 O7
SMILES:Oc1cccc(C(=O)NCCCC[CH](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O
InChi:InChI=1S/C23H25N3O7/c1-2-12-24-23(33)16(26-22(32)15-8-6-11-18(28)20(15)30)9-3-4-13-25-21(31)14-7-5-10-17(27)19(14)29/h1,5-8,10-11,16,27-30H,3-4,9,12-13H2,(H,24,33)(H,25,31)(H,26,32)/t16-/m0/s1
定義日:2020-05-19
最終更新日:2020-07-24
公開日:2020-07-29
識別子（ID）:~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide
RHA
RHA
表記:6-deoxy-1-O-phosphono-alpha-L-rhamnopyranose
組成式:C6 H13 O8 P
SMILES:O=P(OC1OC(C(O)C(O)C1O)C)(O)O
InChi:InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3-,4+,5+,6-/m0/s1
別名:6-DEOXY-MANNOSE-1'-PHOSPHATE
定義日:1999-07-08
最終更新日:2020-07-17
識別子（ID）:6-deoxy-1-O-phosphono-alpha-L-mannopyranose
RM4
RM4
表記:beta-L-rhamnopyranose
組成式:C6 H12 O5
SMILES:OC1C(O)C(OC(O)C1O)C
InChi:InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1
別名:beta-L-rhamnose
定義日:2008-10-22
最終更新日:2020-07-17
識別子（ID）:6-deoxy-beta-L-mannopyranose
9MR
9MR
表記:(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside
組成式:C12 H23 N O8
SMILES:O(C1C(O)CNCC1CO)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1
別名:CELLOBIOSE-LIKE ISOFAGOMINE
定義日:2007-02-26
最終更新日:2020-07-17
識別子（ID）:(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside
TVV
TVV
表記:3-O-prop-2-yn-1-yl-beta-D-galactopyranose
組成式:C9 H14 O6
SMILES:C1(O)C(O)C(C(C(O1)CO)O)OCC#C
InChi:InChI=1S/C9H14O6/c1-2-3-14-8-6(11)5(4-10)15-9(13)7(8)12/h1,5-13H,3-4H2/t5-,6+,7-,8+,9-/m1/s1
定義日:2020-04-01
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:3-O-prop-2-yn-1-yl-beta-D-galactopyranose
FN0
FN0
表記:(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
組成式:C17 H21 F3 O3
SMILES:CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1
定義日:2020-06-03
最終更新日:2020-06-26
公開日:2020-07-01
識別子（ID）:(3~{S})-5,7-di~{tert}-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
Z93
Z93
表記:2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium
組成式:C24 H19 N4 O4
SMILES:COc1ccc2C=[N+](C[C]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1
InChi:InChI=1S/C24H18N4O4/c1-32-19-9-6-17-13-28(21(29)20(17)11-19)14-24(22(30)26-23(31)27-24)18-7-4-15(5-8-18)16-3-2-10-25-12-16/h2-13H,14H2,1H3,(H-,26,27,30,31)/p+1/t24-/m0/s1
別名:N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
定義日:2010-01-16
最終更新日:2020-06-17
識別子（ID）:(5R)-5-[(6-methoxy-1-oxo-isoindol-2-ium-2-yl)methyl]-5-(4-pyridin-3-ylphenyl)imidazolidine-2,4-dione
NVP
NVP
表記:11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE
組成式:C15 H14 N4 O
SMILES:O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C
InChi:InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
別名:NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE
定義日:2000-08-15
最終更新日:2020-06-17
識別子（ID）:11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
G69
G69
表記:N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonami de
組成式:C18 H22 F3 N3 O3 S
SMILES:O=S(=O)(NC3Cc1c(cc(cc1)Cn2nc(c(c2)CO)C(F)(F)F)C3)C(C)C
InChi:InChI=1S/C18H22F3N3O3S/c1-11(2)28(26,27)23-16-6-13-4-3-12(5-14(13)7-16)8-24-9-15(10-25)17(22-24)18(19,20)21/h3-5,9,11,16,23,25H,6-8,10H2,1-2H3/t16-/m0/s1
別名:(S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamid e
定義日:2010-11-23
最終更新日:2020-06-17
識別子（ID）:N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
S9T
S9T
表記:(1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
組成式:C20 H25 N O4
SMILES:COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC
InChi:InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m0/s1
別名:S-Tetrahydropapaverine
定義日:2016-07-11
最終更新日:2020-06-17
公開日:2016-09-07
識別子（ID）:(1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SFX
SFX
表記:(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
組成式:C17 H18 F3 N O
SMILES:FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2
InChi:InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
別名:Fluoxetine
定義日:2009-04-03
最終更新日:2020-06-17
識別子（ID）:(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
QCP
QCP
表記:AR-42
組成式:C18 H20 N2 O3
SMILES:C(C)(C(c1ccccc1)C(Nc2ccc(C(NO)=O)cc2)=O)C
InChi:InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1
別名:N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
定義日:2019-10-16
最終更新日:2020-06-17
公開日:2019-12-04
識別子（ID）:N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
406
406
表記:N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE
組成式:C30 H31 F3 N8 O
SMILES:FC(F)(F)c4cc(C(=O)Nc3ccc(c(Nc2nc(c1cncnc1)ccn2)c3)C)ccc4CN5CCC(N(C)C)C5
InChi:InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
別名:INNO-406
定義日:2006-11-13
最終更新日:2020-06-17
識別子（ID）:N-[3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide
418
418
表記:2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZ OIC ACID METHYL ESTER
組成式:C34 H35 N3 O12
SMILES:O=C(O)c1ccccc1N(C(=O)C(=O)O)c2ccc(cc2)CC(NC(=O)OC/C=C)C(=O)NCCCCOc3cccc(O)c3C(=O)OC
InChi:InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m0/s1
別名:COMPOUND 6
定義日:2003-06-05
最終更新日:2020-06-17
識別子（ID）:2-[(carboxycarbonyl){4-[(2S)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxo-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propyl]phenyl}amino]benzoic acid
JSW
JSW
表記:[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
組成式:C18 H21 F2 N5 O2
SMILES:Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4
InChi:InChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1
別名:DHP77
定義日:2019-03-25
最終更新日:2020-06-17
公開日:2019-05-01
識別子（ID）:[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
87Y
87Y
表記:7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN
組成式:C16 H19 N5 O2
SMILES:O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C
InChi:InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
別名:2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
定義日:2000-01-24
最終更新日:2020-06-17
識別子（ID）:(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-7,8-dihydropteridin-4(3H)-one
LIC
LIC
表記:3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
組成式:C24 H28 Cl N5 O3
SMILES:Clc1ccccc1CNC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3
InChi:InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1
別名:3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
定義日:2006-03-29
最終更新日:2020-06-17
識別子（ID）:3-(2-chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
LZU
LZU
表記:10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
組成式:C21 H26 N2 S2
SMILES:S(c2cc1N(c3c(Sc1cc2)cccc3)CCC4N(C)CCCC4)C
InChi:InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m0/s1
別名:Thioridazine
定義日:2012-11-27
最終更新日:2020-06-17
公開日:2013-08-28
識別子（ID）:10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine
2G8
2G8
表記:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid
組成式:C18 H30 N3 O5 P
SMILES:O=C(NCCC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
InChi:InChI=1S/C18H30N3O5P/c1-4-10-19-17(22)16(11-14(2)3)21-27(24,25)13-20-18(23)26-12-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,19,22)(H,20,23)(H2,21,24,25)/t16-/m0/s1
別名:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-propyl-L-leucinamide
定義日:2013-10-11
最終更新日:2020-06-17
公開日:2014-04-02
識別子（ID）:N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-propyl-L-leucinamide
U01
U01
表記:3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE
組成式:C19 H17 Br O3
SMILES:Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C
InChi:InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1
別名:PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one
BEP
BEP
表記:1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE
組成式:C24 H34 N2 O
SMILES:O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3
InChi:InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1
別名:BEPRIDIL
定義日:2000-01-24
最終更新日:2020-06-17
識別子（ID）:N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline

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件を2025-07-09に公開中

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